GENERAL INFO

Title: 000035683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.689631111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9159 -1.8030 -1.3297 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8419 -58.2832 -62.2710 0.1011 -8.2579 -1.5549

JOB |

Energies

Energy Value Units
SCF Done: -805.689626431 Eh
Zero-point correction 0.120926 Eh
Thermal correction to Energy 0.129234 Eh
Thermal correction to Enthalpy 0.130179 Eh
Thermal correction to Gibbs Free Energy 0.086584 Eh
Sum of electronic and zero-point Energies -805.568701 Eh
Sum of electronic and thermal Energies -805.560392 Eh
Sum of electronic and thermal Enthalpies -805.559448 Eh
Sum of electronic and thermal Free Energies -805.603043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 1.6602 1.0845 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3394 -58.0743 -60.9264 -0.5436 8.0441 -0.9242

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